2-thiocyanatobenzene-1,4-diol | 1174416-06-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 2-thiocyanatobenzene-1,4-diol
• 英文别名: 1,4-dihydroxy-2-thiocyanatobenzene；(2,5-Dihydroxyphenyl) thiocyanate
• CAS: 1174416-06-8
• 化学式: C₇H₅NO₂S
• 分子量: 167.188
• InChiKey: XRTCOPNYTROHIJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  89.6
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  对苯二酚 、 硫氰酸铵 在 aluminum oxide 、 甲烷磺酸 作用下， 反应 0.75h， 以98%的产率得到2-thiocyanatobenzene-1,4-diol
  参考文献：
  名称：

  Synthesis of Aryl Thiocyanates using Al₂O₃/MeSO₃H (AMA) as a Novel Heterogeneous System

  摘要：

  吲哚以及各种芳香族和杂芳香族化合物在 Al2O3/MeSO3H 混合物（AMA）存在下，在温和条件下与硫氰酸铵发生顺畅的硫氰酸化反应，无需使用任何有机溶剂，即可得到相应的芳基硫氰酸盐，且收率极高，选择性极强。反应在室温下迅速进行。

  DOI：

  10.3184/030823408x324706

文献信息

• Synthesis and spectroscopic characterization of a new (aryl-SCN)n polymer: Polythiocyanatohydroquinone
  作者：Gleb V. Baryshnikov、Rostislav L. Galagan、Ludmila P. Shepetun、Valentina A. Litvin、Boris F. Minaev

  DOI：10.1016/j.molstruc.2015.04.040

  日期：2015.9

  In the present work we have demonstrated the first synthesis of the polythiocyanogen-like (aryl-SCN)(n) compound (polythiocyanatohydroquinone) from the initial 1,4-benzoquinone and NH4SCN reagents under the normal conditions in the glacial acetic acid medium. The synthesized amorphous polymer was characterized experimentally by the FT-IR and UV-vis spectroscopic methods accompanied with theoretical assignments by the density functional theory (DFT) and time-dependent DFT calculations. The transmission electron microscopy and the XRD pattern analysis were used to indicate the amorphous structure of the synthesized polymer. The DFT geometry optimization of a number of oligomers (n = 4-8) permit us to predict the possible structure of polythiocyanatohydroquinone and to assign the observed bands in IR and UV-vis absorption spectra.It was found that the synthesized polythiocyanatohydroquinone powder has a complicated structure which can be represented as a branched polymer constructed from the mono- and doubly-SCN-substituted benzene-1,4-diol moieties. This new material demonstrates a good stabilizing effect in respect to colloidal solutions of Ag and Au nanoparticles. Additionally, polythiocyanatohydroquinone is predicted to be a promising candidate for creation of metal-containing composite materials. Its application as a framework for the Pt electrode closing is found very useful. (C) 2015 Elsevier B.V. All rights reserved.